(4Z)-2-tert-butyl-4-[[(4-fluorophenyl)diazenyl]methylidene]-6-(trifluoromethyl)cyclohexa-2,5-dien-1-one

C18H16F4N2O — CID 20734315

IUPAC(4Z)-2-tert-butyl-4-[[(4-fluorophenyl)diazenyl]methylidene]-6-(trifluoromethyl)cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=C/C(=C/N=N/c2ccc(F)cc2)C=C(C(F)(F)F)C1=O
InChIInChI=1S/C18H16F4N2O/c1-17(2,3)14-8-11(9-15(16(14)25)18(20,21)22)10-23-24-13-6-4-12(19)5-7-13/h4-10H,1-3H3/b11-10-,24-23+
InChIKeyABSABMMXEHVDRE-WSBRWTGTSA-N
MW352.33 g/mol
LogP5.84
Rot. Bonds2

About (4Z)-2-tert-butyl-4-[[(4-fluorophenyl)diazenyl]methylidene]-6-(trifluoromethyl)cyclohexa-2,5-dien-1-one

(4Z)-2-tert-butyl-4-[[(4-fluorophenyl)diazenyl]methylidene]-6-(trifluoromethyl)cyclohexa-2,5-dien-1-one (PubChem CID 20734315) has the molecular formula C18H16F4N2O and a molecular weight of 352.33 g/mol. Its IUPAC name is (4Z)-2-tert-butyl-4-[[(4-fluorophenyl)diazenyl]methylidene]-6-(trifluoromethyl)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name(4Z)-2-tert-butyl-4-[[(4-fluorophenyl)diazenyl]methylidene]-6-(trifluoromethyl)cyclohexa-2,5-dien-1-one
PubChem CID20734315
Molecular FormulaC18H16F4N2O
Molecular Weight352.33 g/mol
Exact Mass352.12
IUPAC Name(4Z)-2-tert-butyl-4-[[(4-fluorophenyl)diazenyl]methylidene]-6-(trifluoromethyl)cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=C/C(=C/N=N/c2ccc(F)cc2)C=C(C(F)(F)F)C1=O
InChIInChI=1S/C18H16F4N2O/c1-17(2,3)14-8-11(9-15(16(14)25)18(20,21)22)10-23-24-13-6-4-12(19)5-7-13/h4-10H,1-3H3/b11-10-,24-23+
InChIKeyABSABMMXEHVDRE-WSBRWTGTSA-N
XLogP5.84
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.33
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-2-tert-butyl-4-[[(4-fluorophenyl)diazenyl]methylidene]-6-(trifluoromethyl)cyclohexa-2,5-dien-1-one?
The IUPAC name of (4Z)-2-tert-butyl-4-[[(4-fluorophenyl)diazenyl]methylidene]-6-(trifluoromethyl)cyclohexa-2,5-dien-1-one (CID 20734315) is (4Z)-2-tert-butyl-4-[[(4-fluorophenyl)diazenyl]methylidene]-6-(trifluoromethyl)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for (4Z)-2-tert-butyl-4-[[(4-fluorophenyl)diazenyl]methylidene]-6-(trifluoromethyl)cyclohexa-2,5-dien-1-one?
The canonical SMILES for (4Z)-2-tert-butyl-4-[[(4-fluorophenyl)diazenyl]methylidene]-6-(trifluoromethyl)cyclohexa-2,5-dien-1-one is CC(C)(C)C1=C/C(=C/N=N/c2ccc(F)cc2)C=C(C(F)(F)F)C1=O.
What is the InChIKey of (4Z)-2-tert-butyl-4-[[(4-fluorophenyl)diazenyl]methylidene]-6-(trifluoromethyl)cyclohexa-2,5-dien-1-one?
The InChIKey is ABSABMMXEHVDRE-WSBRWTGTSA-N. The full InChI is InChI=1S/C18H16F4N2O/c1-17(2,3)14-8-11(9-15(16(14)25)18(20,21)22)10-23-24-13-6-4-12(19)5-7-13/h4-10H,1-3H3/b11-10-,24-23+.
What are the key properties of (4Z)-2-tert-butyl-4-[[(4-fluorophenyl)diazenyl]methylidene]-6-(trifluoromethyl)cyclohexa-2,5-dien-1-one?
(4Z)-2-tert-butyl-4-[[(4-fluorophenyl)diazenyl]methylidene]-6-(trifluoromethyl)cyclohexa-2,5-dien-1-one has a molecular weight of 352.33 g/mol, XLogP of 5.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-tert-butyl-4-[[(4-fluorophenyl)diazenyl]methylidene]-6-(trifluoromethyl)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 20734315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).